(19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile

C24H17N3O4 — CID 25255543

IUPAC(19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile
SMILESC#CCc1ccc2nc3c(cc2c1C#N)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIInChI=1S/C24H17N3O4/c1-3-5-13-6-7-19-15(16(13)10-25)8-14-11-27-20(21(14)26-19)9-18-17(22(27)28)12-31-23(29)24(18,30)4-2/h1,6-9,30H,4-5,11-12H2,2H3/t24-/m0/s1
InChIKeyKZWTWVDBPDFKJS-DEOSSOPVSA-N
MW411.42 g/mol
LogP2.13
Rot. Bonds2

About (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile

(19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile (PubChem CID 25255543) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile
PubChem CID25255543
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Name(19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile
SMILESC#CCc1ccc2nc3c(cc2c1C#N)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIInChI=1S/C24H17N3O4/c1-3-5-13-6-7-19-15(16(13)10-25)8-14-11-27-20(21(14)26-19)9-18-17(22(27)28)12-31-23(29)24(18,30)4-2/h1,6-9,30H,4-5,11-12H2,2H3/t24-/m0/s1
InChIKeyKZWTWVDBPDFKJS-DEOSSOPVSA-N
XLogP2.13
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile with MolForge

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Related Compounds

8-bromo-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 15589451
7-[(dimethylamino)methyl]-19-ethyl-8,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 135939737
(19S)-8-tert-butyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 121459583
(19S)-19-ethyl-7,19-dihydroxy-8-[hydroxy(dimethyl)silyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 162165259
(19S)-19-ethyl-8,19-dihydroxy-7-prop-2-enyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 139219282
(19S)-19-ethyl-19-hydroxy-8-(trimethylsilylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 57253747
(19S)-8-(aminomethyl)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56602815
(5S)-5-ethyl-5-hydroxy-7,19-dioxa-11,18,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),17,21-octaene-6,10-dione
CID 141463944
19-ethyl-7,19-dihydroxy-8-(methylaminomethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 75085602
19-ethyl-8-[[ethyl(methyl)amino]methyl]-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 72574185
(19S)-8-amino-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 122362395
7,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;hydrochloride
CID 174832043

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile (CID 25255543) is (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile is C#CCc1ccc2nc3c(cc2c1C#N)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile?
The InChIKey is KZWTWVDBPDFKJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H17N3O4/c1-3-5-13-6-7-19-15(16(13)10-25)8-14-11-27-20(21(14)26-19)9-18-17(22(27)28)12-31-23(29)24(18,30)4-2/h1,6-9,30H,4-5,11-12H2,2H3/t24-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile?
(19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile has a molecular weight of 411.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-14,18-dioxo-7-prop-2-ynyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-8-carbonitrile is sourced from PubChem (CID 25255543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).